First principles density functional study of the adsorption and dissociation of carbonyl compounds on magnesium oxide nanosurfaces

Article Abstract:

First principles density functional theory (DFT) calculations are used to investigate the adsorption and dissociation of three carbonyl compounds, formaldehyde, acetaldehyde and acetone, on magnesium oxide nanosurface, consisting of four stacked [(MgO).sub.3] hexagons. The results have provided a rationale for the high activity of these surfaces as they have a larger proportion of the active low-coordination sites than regular metal oxides, producing stronger bonds with the chemisorbed species.

Adsorption, Dissociation, Dissociation reactions, Mechanical properties, Chemical properties

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Experimental and theoretical study of the metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl

Article Abstract:

The results of experimental and theoretical studies on the mechanism of haptotropic migrations in the osmiumtricarbonyl (OTC) complex of cyclooctatetraeneosmiumtricarbonyl using modern 2D NMR techniques and highly popular DFT computations are reported. Transition-state structure for this rearrangement obtained at the B3LYP/SDD level of theory testifies for the activation energy of 6.5 kcal mol(super -1) and supports well the selective [1,2]-Os shifts.

Transition state (Chemistry)

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Theoretical study on CDK2 inhibitors using a global softness obtained from the density of the states

Article Abstract:

A range of cyclin-dependent kinases (CDK2) inhibitors are analyzed by a model of active site called the hinge region (HR) by utilizing a group of global reactivity indices decided with respect to density of states. It is proposed that in the HR-ligand interaction, the polarization effect is more than the charge transfer contribution by comparing the biological activity and global softness.

Electric properties, Cellular control mechanisms, Cell regulation, Protein kinases, Polarization (Electricity)

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